云南高校图书馆联盟文献共享服务平台- 国家自然科学基金(20973077)

国家自然科学基金(20973077): 作品数：14被引量：5H指数：1; 导出分析报告; 相关作者：刘靖尧王钦段雪梅王永霞孙家钟更多>>; 相关机构：吉林大学中国科学院更多>>; 相关期刊：《Science Bulletin》《高等学校化学学报》《Science China Chemistry》《Chemical Research in Chinese Universities》更多>>; 相关主题：速率常数直接动力学密度泛函理论CLCF更多>>; 相关领域：理学化学工程更多>>

Stereoelectronic Control of Cleavage of Dioxolane Five-membered Ring on Carbohydrates: 《Chemical Research in Chinese Universities》2013年第3期551-555,共5页PAN Xiao-liang ZHOU Yi-xuan LIU Wei LIU Jing-yao DONG Hai; Supported by the National Natural Science Foundation of China（No.20973077）, the Program for New Century Excellent Talents in University of China（No.NCET-07-0358） and the Brain Gain Fund of Huazhong University of Science and Technology, China.; A mechanism about the origin of the selectivities for the cleavage of dioxolane five-membered rings on pyranoside rings was suggested. Quantum chemical studies were performed to testify the rationality of the mechanis...; 关键词：Stereoelectronic effect CARBOHYDRATE Antiperiplanar lone-pair hypothesis

CF_3CH_2CF_2CH_3(HFC-365mfc)与Cl原子反应的微观机理及动力学性质被引量：1: 《高等学校化学学报》2013年第3期641-649,共9页金铜音王钦刘靖尧; 国家自然科学基金(批准号:20973077;20303007);教育部新世纪优秀人才支持计划资助; 采用密度泛函理论方法 M06-2X结合6-31+G(d,p)基组研究了CF3CH2CF2CH3与Cl原子反应的反应机理.计算获得了CF3CH2CF2CH3的两种可区分的稳定几何构象RC1和RC2以及与它们相对应的8条氢提取反应通道和2条取代反应通道.运用改进的正则变分过...; 关键词：密度泛函理论直接动力学速率常数改进的正则变分过渡态理论 CF3CH2CF2CH3

Phosphonylation and aging mechanisms of mipafox and butyrylcholinesterase:A theoretical study: 《Chinese Science Bulletin》2012年第34期4453-4461,共9页DING Jun YAO Yuan ZHANG Hui Li ZeSheng; supported by the National Natural Science Foundation of China (20973077 and 20973049);the Program for New Century Excellent Talents in University (NCET);the Doctor Foundation by the Ministry of Education (20112303110005);the Foundation for the Department of Education of Heilongjiang Province (1152G010 and 11551077);the Science Fundation for Leading Experts in Academe of Harbin of China(2011RFJGS026); Phosphonylation and aging processes between butyrylcholinesterase with mipafox have been studied at the B3LYP/6-311G(d,p) level of theory. The calculated results indicate that the phosphonylation process employs a two...; 关键词：丁酰胆碱酯酶老化机制乙酰胆碱酯酶老化过程酶反应计算结果消除机理计算模型

Optimization of CHARMM force field parameters for the chalcone fragment: 《Science China Chemistry》2012年第12期2580-2586,共7页ZHANG Hui YAO Yuan QI XiaoLi LI ZeSheng; National Institute of Biological Science, Beijing 102206,China;supported by the Major State Basic Research Development Programs of China(2011CBA00701);the National Natural Science Foundation of China(20973077,20973049);the Doctoral Fund of Ministry of Education of China(20112303110005);the Foundation for the Department of Education of Heilongjiang Province (1152G010,11551077);the Science Foundation for Leading Experts in Academe of Harbin of China(2011RFJGS026); In this work,we developed the CHARMM all-atom force field parameters for the nonstandard biological residue chalcone,followed by the standard protocol for the CHARMM27 force field development.Target data were generate...; 关键词：CHARMM force field parameters CHALCONE

Mechanistic study and kinetic properties of the CF_3CHO+Cl reaction: 《Science China Chemistry》2012年第10期2197-2201,共5页GAO Hong WANG Ying WANG Qin LIU JingYao; supported by the National Natural Science Foundation of China (20973077, 20303007);the Program for New Century Excellent Talents in University (NCET); Theoretical investigations have been carried out on the mechanism and kinetics for the reaction of CF 3 CHO + Cl using duallevel direct dynamics method. The potential energy surface information was obtained at the MCQ...; 关键词：direct dynamics rate constant variational transition-state theory

Theoretical Study of CH_3CH=CH_2+O(~1D) Reaction: Mechanism and Kinetics: 《Chemical Research in Chinese Universities》2012年第1期147-152,共6页WU Nan-nan, LIU Hong-xia, DUAN Xue-mei and LIU Jing-yao State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China; Supported by the National Natural Science Foundation of China(Nos.20303007, 20333050, 20973077);the Program for New Century Excellent Talents(NCET) in Universities of China; The mechanism and kinetics for the reaction of propene（CH3CH=CH2） molecule with O（1D） atom were investigated theoretically. The electronic structure information of the potential energy surface（PES） was obtained ...; 关键词：PROPENE O（lD） MECHANISM KINETICS

β-二酮亚胺钛化合物催化乙烯和环戊二烯共聚合反应机理的密度泛函理论研究被引量：1: 《化学学报》2011年第18期2085-2091,共7页王永霞段雪梅王钦李悦生刘靖尧; 国家自然科学基金(Nos.20333050,20303007,20973077);教育部新世纪优秀人才支持计划(NCET)资助项目; 运用密度泛函理论(DFT)对β-二酮亚胺钛化合物[PhNC(CH3)CHC(CF3)O]2TiCl2催化乙烯(E)和环戊二烯(CPD)共聚合反应的反应机理进行了理论研究.计算结果表明:乙烯和CPD的共聚反应中,CPD插入反应可以通过1,2插入和2,1插入两种路径进行,1,2...; 关键词：密度泛函理论过渡金属催化剂共聚合反应乙烯环戊二烯

Using Raman Spectroscopy and ab initio Calculations to Investigate Intermolecular Hydrogen Bonds in Binary Mixture (Tetrahydrofuran+Water): 《Chemical Research in Chinese Universities》2011年第4期693-696,共4页WU Nan-nan OUYANG Shun-li LI Zuo-wei LIU Jing-yao GAO Shu-qin; Supported by the National Natural Science Foundation of China(Nos.20303007,20333050,20973077);the Program for New Century Excellent Talents in University,China and the Graduate Innovation Fund of Jilin University,China(No.20101046); We analyzed the properties and structures of the hydrogen-bonded complexes of tetrahydrofuran（THF） and water by means of experimental Raman spectra and ab initio calculations.The optimized geometries and vibrational...; 关键词：Hydrogen bond Raman spectroscopy Ab initio calculation

乙醇醛光解离机理的理论研究: 《高等学校化学学报》2011年第7期1588-1593,共6页慈成刚段雪梅刘靖尧孙家钟; 国家自然科学基金(批准号:20303007,20973077);教育部新世纪优秀人才支持计划(NCET)资助; 采用多参考态方法,在CASPT2//CASSCF/6-311+G(2df,2p)水平上计算了乙醇醛(HOCH2CHO)分子在3个最低电子态(S0,S1和T1)上驻点的电子结构和解离势能面.结合势能面交叉点,探讨了HOCH2CHO与波长有关的光解离机理,分析了可能的光解离产物.结...; 关键词：反应机理乙醇醛光解离势能面

CH3OCF2CF2OCH3＋Cl的反应机理及动力学性质被引量：2: 《物理化学学报》2011年第2期337-342,共6页崔凤超于洪波王钦叶宛丽刘靖尧; 国家自然科学基金(20333050,20303007,20973077);教育部新世纪优秀人才支持计划(NCET)资助项目~~; 利用密度泛函理论直接动力学方法研究了反应CH3OCF2CF2OCH3+Cl的微观机理和动力学性质.在BB1K/6-31+G(d,p)水平上获得了反应的势能面信息,计算中考虑了反应物CH3OCF2CF2OCH3两个稳定构象(SC1和SC2)的氢提取通道和取代反应通道.利用改进...; 关键词：密度泛函理论直接动力学速率常数改进的正则变分过渡态理论 CH3OCF2CF2OCH3

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